4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]morpholine

• ChemBase编号: 380137
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)ccc1C)N1CCOCC1
• InChI: InChI=1S/C17H20N2O4/c1-12-3-4-13(2)16(9-12)22-11-14-10-15(18-23-14)17(20)19-5-7-21-8-6-19/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: QVHIVYUVGXEVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]morpholine
• 别名: 4-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3167794
• LogD (pH = 7.4): 2.3167794
• Log P: 2.3167794
• 摩尔折射率: 86.11 cm^3
• 极化性: 32.167297 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.14
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4